5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile

C14H19FN2 — CID 107880474

IUPAC5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
SMILESCC(C)(C)CCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H19FN2/c1-14(2,3)6-7-17-10-11-4-5-13(15)12(8-11)9-16/h4-5,8,17H,6-7,10H2,1-3H3
InChIKeyOGLLILZNYDIBBV-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.22
Rot. Bonds4

About 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile

5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107880474) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
PubChem CID107880474
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
SMILESCC(C)(C)CCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H19FN2/c1-14(2,3)6-7-17-10-11-4-5-13(15)12(8-11)9-16/h4-5,8,17H,6-7,10H2,1-3H3
InChIKeyOGLLILZNYDIBBV-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
CID 107880610
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 107880030
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile (CID 107880474) is 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile is CC(C)(C)CCNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is OGLLILZNYDIBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-14(2,3)6-7-17-10-11-4-5-13(15)12(8-11)9-16/h4-5,8,17H,6-7,10H2,1-3H3.
What are the key properties of 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).